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CHEMBLOCK-ZINC04619167

 MMsINC code: MMs00562617
Type: Neutral
Formula: C25H26N2O2S
SMILES:   S(CCC(NC(=O)c1ccccc1)C(=O)NC(c1ccccc1)c1ccccc1)C
InChI:   InChI=1/C25H26N2O2S/c1-30-18-17-22(26-24(28)21-15-9-4-10-16-21)25(29)27-23(19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2-16,22-23H,17-18H2,1H3,(H,26,28)(H,27,29)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.561 g/mol  logS: -6.43303  SlogP: 4.5394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178494  Sterimol/B1: 2.25526  Sterimol/B2: 4.57323  Sterimol/B3: 6.29116
  Sterimol/B4: 9.94645  Sterimol/L: 17.4932 
 
 Surface and Volume Properties
  Accessible surface: 731.315  Positive charged surface: 400.143  Negative charged surface: 331.171  Volume: 415.875
  Hydrophobic surface: 638.348  Hydrophilic surface: 92.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.